ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C14H17F3N2O3S — CID 134461660

IUPACethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESC=CC[C@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OCC)CCO1
InChIInChI=1S/C14H17F3N2O3S/c1-3-5-9-8-19(6-7-22-9)11-10(12(20)21-4-2)18-13(23-11)14(15,16)17/h3,9H,1,4-8H2,2H3/t9-/m0/s1
InChIKeyRYHDNAULOBPVBU-VIFPVBQESA-N
MW350.36 g/mol
LogP3.12
Rot. Bonds5

About ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 134461660) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID134461660
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Nameethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESC=CC[C@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OCC)CCO1
InChIInChI=1S/C14H17F3N2O3S/c1-3-5-9-8-19(6-7-22-9)11-10(12(20)21-4-2)18-13(23-11)14(15,16)17/h3,9H,1,4-8H2,2H3/t9-/m0/s1
InChIKeyRYHDNAULOBPVBU-VIFPVBQESA-N
XLogP3.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 134461660) is ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is C=CC[C@H]1CN(c2sc(C(F)(F)F)nc2C(=O)OCC)CCO1.
What is the InChIKey of ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RYHDNAULOBPVBU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-3-5-9-8-19(6-7-22-9)11-10(12(20)21-4-2)18-13(23-11)14(15,16)17/h3,9H,1,4-8H2,2H3/t9-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-prop-2-enylmorpholin-4-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).